Geometry & MOs

Info

ID:	86203
PubChem CID:	49882691
Reduced:	S2N3O4C19H19 (1)
Stoich.:	A2B3C4D19E19 (1)
Weight, g/mol:	530.162391
ΔH_f, kcal/mol:	-77.06
Dipole, Da:	4.68
IP(EA), eV:	-9.22(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoate

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SCC2=CC(=CC=C2)C(=O)O)CS(=O)(=O)C3=CC=CC=C3

DOS

IR

Vibrations